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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:26:18 UTC

Update Date

2021-09-26 23:14:57 UTC

HMDB ID

HMDB0258200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Secalonic acid A

Description

Secalonic Acid D, also known as secalonate D, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Secalonic Acid D. This compound has been identified in human blood as reported by (PMID: 31557052 ). Secalonic acid a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Secalonic acid A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241212512D          

 46 51  0  0  0  0            999 V2000
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 46  1  0  0  0  0
M  END

HMDB0258200
     RDKit          3D
Secalonic acid A
 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.8682    2.6344    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    1.9945    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.7351    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    0.1722    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    0.0664   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    0.9806   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.8314   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.8619   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.6244   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.4655    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.3001    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.0339    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.0878    1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.0609    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.3283   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    0.4468   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.7095   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.5073   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.7768   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.4098   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    0.5774   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.3017   -3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -0.0965   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -0.7686   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539   -2.0752   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.0316    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048   -2.1120   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.1621    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.3626    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    1.8304   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    1.9915    1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    3.1266    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -0.0664    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.5209    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -1.7258    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -0.3130    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.3175    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.5415    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.1507    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -2.2087    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -2.9777    1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -2.3166    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.4236   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182   -1.1220   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -0.1797   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -0.0719   -2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    3.6909    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031    2.0975    3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545    2.6601    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.7712   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.3950   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.0688    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -0.3006    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.8157   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.0523   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5431   -0.8374   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.6234   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086   -0.1935   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -2.8009   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   -1.8047   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752   -2.4667   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.2462    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -2.4726   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    3.5222    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    3.8796    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444    2.8634    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.9042    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -2.5830    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -2.2657    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442   -3.4032   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -2.0412   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3401   -0.2999   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545   -0.9507   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6217   -2.0195   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356    0.6989   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637    0.4046   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 16 11  1  0
 28 20  1  0
 33 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  8 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  0
 46 76  1  0
M  END

  Mrv0541 02241212512D          

 46 51  0  0  0  0            999 V2000
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258200

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3

> <INCHI_KEY>
NFZJAYYORNVZNI-UHFFFAOYSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.5722

> <EXACT_MASS>
638.163555668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
63.29051136509944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-[4,8,9-trihydroxy-4a-(methoxycarbonyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.1894138046666674

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.241224106345411

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.57216632943589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4941477970010704

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999993

> <JCHEM_REFRACTIVITY>
156.50020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secalonic acid D

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258200
     RDKit          3D
Secalonic acid A
 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.8682    2.6344    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    1.9945    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.7351    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    0.1722    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    0.0664   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    0.9806   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.8314   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.8619   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.6244   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.4655    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.3001    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.0339    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.0878    1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.0609    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.3283   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    0.4468   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.7095   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.5073   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.7768   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.4098   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    0.5774   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.3017   -3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -0.0965   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -0.7686   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539   -2.0752   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.0316    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048   -2.1120   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.1621    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.3626    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    1.8304   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    1.9915    1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    3.1266    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -0.0664    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.5209    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -1.7258    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -0.3130    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.3175    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.5415    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.1507    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -2.2087    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -2.9777    1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -2.3166    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.4236   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182   -1.1220   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -0.1797   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -0.0719   -2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    3.6909    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031    2.0975    3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545    2.6601    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.7712   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.3950   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.0688    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -0.3006    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.8157   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.0523   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5431   -0.8374   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.6234   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086   -0.1935   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -2.8009   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   -1.8047   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752   -2.4667   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.2462    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -2.4726   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    3.5222    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    3.8796    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444    2.8634    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.9042    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -2.5830    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -2.2657    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442   -3.4032   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -2.0412   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3401   -0.2999   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545   -0.9507   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6217   -2.0195   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356    0.6989   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637    0.4046   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 16 11  1  0
 28 20  1  0
 33 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  8 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  0
 46 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.673  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.633  -4.753   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.764 -13.566   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   39                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   28   33                                             
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   17   30                                                  
CONECT   30   29                                                            
CONECT   31   24                                                            
CONECT   32   23                                                            
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   16                                                            
CONECT   38    9   39                                                       
CONECT   39   38    6   40   42                                             
CONECT   40   39    2   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46    7                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0258201
HETATM    1  C1  UNL     1       7.176   2.376  -2.648  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.339   1.322  -2.220  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.545   0.605  -1.072  1.00  0.00           C  
HETATM    4  O2  UNL     1       7.524   0.884  -0.348  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.611  -0.528  -0.648  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.663  -0.584  -1.640  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.348  -0.257  -1.475  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.440  -0.296  -2.526  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.124   0.039  -2.320  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.636   0.424  -1.095  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.773   0.771  -0.932  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.284   1.930  -1.474  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.609   2.288  -1.338  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.447   1.447  -0.629  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.959   0.269  -0.072  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.633  -0.072  -0.217  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.093  -1.203   0.302  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.927  -0.587   0.584  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.502  -1.786   1.182  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.188  -0.309   0.654  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.156  -1.196   1.346  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.928  -2.422   1.386  1.00  0.00           O  
HETATM   23  C17 UNL     1      -7.363  -0.598   1.970  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.117   0.892   2.103  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.011   1.185   3.124  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.822   1.532   0.793  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.464   2.878   1.054  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.772   0.863  -0.034  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.457   0.386  -1.297  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.084   0.821  -2.401  1.00  0.00           O  
HETATM   31  O9  UNL     1      -7.477  -0.519  -1.182  1.00  0.00           O  
HETATM   32  C23 UNL     1      -8.181  -1.026  -2.326  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.782   1.750  -0.446  1.00  0.00           O  
HETATM   34  C24 UNL     1       1.529   0.470  -0.024  1.00  0.00           C  
HETATM   35  O11 UNL     1       1.049   0.846   1.174  1.00  0.00           O  
HETATM   36  C25 UNL     1       2.847   0.134  -0.230  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.818   0.170   0.850  1.00  0.00           C  
HETATM   38  O12 UNL     1       3.448   0.537   2.151  1.00  0.00           O  
HETATM   39  C27 UNL     1       5.075  -0.138   0.653  1.00  0.00           C  
HETATM   40  C28 UNL     1       6.025  -0.132   1.787  1.00  0.00           C  
HETATM   41  O13 UNL     1       5.881   0.674   2.714  1.00  0.00           O  
HETATM   42  C29 UNL     1       7.127  -1.108   1.771  1.00  0.00           C  
HETATM   43  C30 UNL     1       6.897  -2.202   0.761  1.00  0.00           C  
HETATM   44  C31 UNL     1       8.177  -3.000   0.634  1.00  0.00           C  
HETATM   45  C32 UNL     1       6.496  -1.754  -0.594  1.00  0.00           C  
HETATM   46  O14 UNL     1       5.783  -2.797  -1.195  1.00  0.00           O  
HETATM   47  H1  UNL     1       8.234   2.042  -2.646  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.855   2.634  -3.677  1.00  0.00           H  
HETATM   49  H3  UNL     1       7.080   3.212  -1.939  1.00  0.00           H  
HETATM   50  H4  UNL     1       2.770  -0.587  -3.493  1.00  0.00           H  
HETATM   51  H5  UNL     1       0.394   0.013  -3.145  1.00  0.00           H  
HETATM   52  H6  UNL     1      -0.640   2.597  -2.031  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.971   3.186  -1.767  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.391  -1.949   0.816  1.00  0.00           H  
HETATM   55  H9  UNL     1      -3.689  -2.626   0.649  1.00  0.00           H  
HETATM   56  H10 UNL     1      -8.262  -0.744   1.375  1.00  0.00           H  
HETATM   57  H11 UNL     1      -7.496  -0.990   3.021  1.00  0.00           H  
HETATM   58  H12 UNL     1      -8.082   1.322   2.469  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.146   2.276   3.376  1.00  0.00           H  
HETATM   60  H14 UNL     1      -6.201   0.559   4.004  1.00  0.00           H  
HETATM   61  H15 UNL     1      -5.019   1.082   2.676  1.00  0.00           H  
HETATM   62  H16 UNL     1      -7.796   1.625   0.232  1.00  0.00           H  
HETATM   63  H17 UNL     1      -6.584   3.442   0.245  1.00  0.00           H  
HETATM   64  H18 UNL     1      -7.736  -0.538  -3.217  1.00  0.00           H  
HETATM   65  H19 UNL     1      -8.114  -2.117  -2.317  1.00  0.00           H  
HETATM   66  H20 UNL     1      -9.216  -0.642  -2.241  1.00  0.00           H  
HETATM   67  H21 UNL     1       1.316   1.003   2.073  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.695   1.484   2.434  1.00  0.00           H  
HETATM   69  H23 UNL     1       8.141  -0.679   1.763  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.067  -1.632   2.777  1.00  0.00           H  
HETATM   71  H25 UNL     1       6.131  -2.937   1.131  1.00  0.00           H  
HETATM   72  H26 UNL     1       9.000  -2.407   1.071  1.00  0.00           H  
HETATM   73  H27 UNL     1       8.470  -3.134  -0.448  1.00  0.00           H  
HETATM   74  H28 UNL     1       8.129  -3.976   1.157  1.00  0.00           H  
HETATM   75  H29 UNL     1       7.417  -1.587  -1.184  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.114  -2.912  -2.117  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   39   45
CONECT    6    7
CONECT    7    8    8   36
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   34
CONECT   11   12   12   16
CONECT   12   13   52
CONECT   13   14   14   53
CONECT   14   15   33
CONECT   15   16   16   18
CONECT   16   17
CONECT   17   54
CONECT   18   19   20   20
CONECT   19   55
CONECT   20   21   28
CONECT   21   22   22   23
CONECT   23   24   56   57
CONECT   24   25   26   58
CONECT   25   59   60   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   33
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   64   65   66
CONECT   34   35   36   36
CONECT   35   67
CONECT   36   37
CONECT   37   38   39   39
CONECT   38   68
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   69   70
CONECT   43   44   45   71
CONECT   44   72   73   74
CONECT   45   46   75
CONECT   46   76
END

HMDB0258200
     RDKit          3D
Secalonic acid A
 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.8682    2.6344    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    1.9945    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.7351    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    0.1722    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    0.0664   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    0.9806   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.8314   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.8619   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.6244   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.4655    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.3001    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.0339    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.0878    1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.0609    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.3283   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    0.4468   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.7095   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.5073   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.7768   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.4098   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    0.5774   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.3017   -3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -0.0965   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -0.7686   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539   -2.0752   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.0316    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048   -2.1120   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.1621    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.3626    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    1.8304   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    1.9915    1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    3.1266    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -0.0664    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.5209    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -1.7258    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -0.3130    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.3175    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.5415    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.1507    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -2.2087    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -2.9777    1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -2.3166    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.4236   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182   -1.1220   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -0.1797   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -0.0719   -2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    3.6909    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031    2.0975    3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545    2.6601    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.7712   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.3950   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.0688    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -0.3006    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.8157   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.0523   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5431   -0.8374   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.6234   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086   -0.1935   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -2.8009   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   -1.8047   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752   -2.4667   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.2462    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -2.4726   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    3.5222    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    3.8796    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444    2.8634    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.9042    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -2.5830    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -2.2657    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442   -3.4032   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -2.0412   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3401   -0.2999   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545   -0.9507   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6217   -2.0195   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356    0.6989   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637    0.4046   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 16 11  1  0
 28 20  1  0
 33 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  8 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  0
 46 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Secalonate D	Generator
Secalonic acid	MeSH
Secalonic acid a	MeSH

Chemical Formula

C₃₂H₃₀O₁₄

Average Molecular Weight

638.5722

Monoisotopic Molecular Weight

638.163555668

IUPAC Name

methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-[4,8,9-trihydroxy-4a-(methoxycarbonyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

Traditional Name

secalonic acid D

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O

InChI Identifier

InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3

InChI Key

NFZJAYYORNVZNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Benzenoid
Hydroxy acid
Cyclic alcohol
Vinylogous acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Ether
Enol
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.62	ALOGPS
logP	1.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.57	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.5 m³·mol⁻¹	ChemAxon
Polarizability	63.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	283.639	30932474
DeepCCS	[M+Na]+	258.128	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Secalonic acid A,1TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4651.3	Semi standard non polar	33892256
Secalonic acid A,1TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4623.7	Standard non polar	33892256
Secalonic acid A,1TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6752.5	Standard polar	33892256
Secalonic acid A,1TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4737.6	Semi standard non polar	33892256
Secalonic acid A,1TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4624.5	Standard non polar	33892256
Secalonic acid A,1TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6639.5	Standard polar	33892256
Secalonic acid A,1TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4656.6	Semi standard non polar	33892256
Secalonic acid A,1TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4653.3	Standard non polar	33892256
Secalonic acid A,1TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6694.8	Standard polar	33892256
Secalonic acid A,1TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4642.9	Semi standard non polar	33892256
Secalonic acid A,1TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4584.7	Standard non polar	33892256
Secalonic acid A,1TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	7122.3	Standard polar	33892256
Secalonic acid A,2TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4536.1	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4696.0	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6423.1	Standard polar	33892256
Secalonic acid A,2TMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	4651.7	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	4677.5	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	6246.1	Standard polar	33892256
Secalonic acid A,2TMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4576.4	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4632.2	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6555.3	Standard polar	33892256
Secalonic acid A,2TMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4585.8	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4635.9	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6683.6	Standard polar	33892256
Secalonic acid A,2TMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4523.9	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4749.8	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6370.4	Standard polar	33892256
Secalonic acid A,2TMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4520.3	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4689.6	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	6737.8	Standard polar	33892256
Secalonic acid A,2TMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4502.2	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4688.8	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6739.3	Standard polar	33892256
Secalonic acid A,2TMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4554.0	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4596.9	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	7115.5	Standard polar	33892256
Secalonic acid A,2TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4584.6	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4670.2	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6375.4	Standard polar	33892256
Secalonic acid A,2TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4535.0	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4665.5	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6496.9	Standard polar	33892256
Secalonic acid A,2TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4509.6	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4700.0	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6434.9	Standard polar	33892256
Secalonic acid A,2TMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4588.3	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4669.8	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6375.3	Standard polar	33892256
Secalonic acid A,2TMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4532.3	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4640.9	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6803.4	Standard polar	33892256
Secalonic acid A,2TMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4527.4	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4638.7	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6796.9	Standard polar	33892256
Secalonic acid A,2TMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4582.7	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4710.0	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6306.6	Standard polar	33892256
Secalonic acid A,2TMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4584.1	Semi standard non polar	33892256
Secalonic acid A,2TMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4708.5	Standard non polar	33892256
Secalonic acid A,2TMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6309.2	Standard polar	33892256
Secalonic acid A,3TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4496.1	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4742.5	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6086.0	Standard polar	33892256
Secalonic acid A,3TMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4508.4	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4681.9	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6317.5	Standard polar	33892256
Secalonic acid A,3TMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4508.7	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4684.4	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6426.2	Standard polar	33892256
Secalonic acid A,3TMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4481.6	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4682.1	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6550.5	Standard polar	33892256
Secalonic acid A,3TMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4482.9	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4743.4	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6092.3	Standard polar	33892256
Secalonic acid A,3TMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4439.8	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4731.9	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6487.9	Standard polar	33892256
Secalonic acid A,3TMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4445.7	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4735.1	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	6482.2	Standard polar	33892256
Secalonic acid A,3TMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4505.8	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4680.5	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6312.8	Standard polar	33892256
Secalonic acid A,3TMS,isomer #17	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4514.1	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #17	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4685.3	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #17	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6431.2	Standard polar	33892256
Secalonic acid A,3TMS,isomer #18	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4491.4	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #18	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4648.0	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #18	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6814.5	Standard polar	33892256
Secalonic acid A,3TMS,isomer #19	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4493.0	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #19	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4798.9	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #19	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6017.3	Standard polar	33892256
Secalonic acid A,3TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4460.2	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4728.4	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6222.8	Standard polar	33892256
Secalonic acid A,3TMS,isomer #20	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	4542.5	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #20	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	4752.6	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #20	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	5950.1	Standard polar	33892256
Secalonic acid A,3TMS,isomer #21	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4488.8	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #21	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4732.7	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #21	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6235.5	Standard polar	33892256
Secalonic acid A,3TMS,isomer #22	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4483.9	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #22	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4733.0	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #22	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6353.2	Standard polar	33892256
Secalonic acid A,3TMS,isomer #23	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4484.5	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #23	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4726.5	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #23	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6241.3	Standard polar	33892256
Secalonic acid A,3TMS,isomer #24	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4496.3	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #24	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4735.6	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #24	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	6357.3	Standard polar	33892256
Secalonic acid A,3TMS,isomer #25	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O[Si](C)(C)C	4550.6	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #25	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O[Si](C)(C)C	4676.1	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #25	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O[Si](C)(C)C	6180.5	Standard polar	33892256
Secalonic acid A,3TMS,isomer #26	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4518.9	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #26	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4638.6	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #26	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6584.6	Standard polar	33892256
Secalonic acid A,3TMS,isomer #27	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4430.0	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #27	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4790.4	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #27	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	6416.5	Standard polar	33892256
Secalonic acid A,3TMS,isomer #28	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4462.3	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #28	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4703.4	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #28	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6748.1	Standard polar	33892256
Secalonic acid A,3TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4452.0	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4784.5	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6154.2	Standard polar	33892256
Secalonic acid A,3TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4501.4	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4739.7	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6089.4	Standard polar	33892256
Secalonic acid A,3TMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4459.9	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	4733.0	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC(C)C2O	6473.9	Standard polar	33892256
Secalonic acid A,3TMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4447.8	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	4729.1	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC(C)C2O	6468.9	Standard polar	33892256
Secalonic acid A,3TMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4507.7	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4691.0	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6169.3	Standard polar	33892256
Secalonic acid A,3TMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4482.6	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	4742.3	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC(C)C2O	6097.7	Standard polar	33892256
Secalonic acid A,3TMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	4550.4	Semi standard non polar	33892256
Secalonic acid A,3TMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	4700.1	Standard non polar	33892256
Secalonic acid A,3TMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C	6032.4	Standard polar	33892256
Secalonic acid A,1TBDMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4840.7	Semi standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4845.1	Standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6756.7	Standard polar	33892256
Secalonic acid A,1TBDMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4903.0	Semi standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4848.9	Standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6661.9	Standard polar	33892256
Secalonic acid A,1TBDMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4887.8	Semi standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4865.8	Standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6692.2	Standard polar	33892256
Secalonic acid A,1TBDMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4849.1	Semi standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4781.1	Standard non polar	33892256
Secalonic acid A,1TBDMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	7062.1	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4907.2	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	5097.1	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #1	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6470.7	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C(C)(C)C	4998.4	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C(C)(C)C	5098.0	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #10	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O[Si](C)(C)C(C)(C)C	6327.5	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C(C)(C)C)=CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4943.8	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C(C)(C)C)=CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	5017.0	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #11	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C(C)(C)C)=CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6572.9	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4947.5	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	5020.6	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #12	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	6676.2	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	4914.1	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	5140.6	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #13	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	6406.8	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4906.4	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	5061.3	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #14	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	6710.1	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4893.3	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	5059.4	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #15	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	6711.5	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C(C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4914.7	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C(C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4954.5	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #16	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C(C)(C)C)=CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	7021.1	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4939.9	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	5084.9	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #2	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6440.0	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4894.7	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	5072.5	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #3	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6546.6	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	4892.7	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	5099.2	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #4	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	6477.6	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	4943.1	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	5084.6	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #5	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(=O)CC(C)C2O	6439.9	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4888.3	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	5019.5	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #6	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	6779.7	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	4882.1	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	5019.8	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #7	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C(C)(C)C)C(=O)CC(C)C6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C(C)(C)C)=CC(C)C2O	6775.0	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	4964.3	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	5117.6	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #8	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O[Si](C)(C)C(C)(C)C)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O)=C1C(=O)CC(C)C2O	6363.7	Standard polar	33892256
Secalonic acid A,2TBDMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	4962.2	Semi standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	5115.5	Standard non polar	33892256
Secalonic acid A,2TBDMS,isomer #9	COC(=O)C12OC3=CC=C(C4=CC=C5OC6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC(C)C6O[Si](C)(C)C(C)(C)C)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CC(C)C2O	6367.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalonic acid A 10V, Positive-QTOF	splash10-000i-0000209000-fbd21faaff04fd0994e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalonic acid A 20V, Positive-QTOF	splash10-009i-1341429000-8e5a7a842c2b59ca5334	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalonic acid A 40V, Positive-QTOF	splash10-00di-1090000000-db059c3481746c5817f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalonic acid A 10V, Negative-QTOF	splash10-000i-0000119000-2f2c44ebedcf7b00751c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalonic acid A 20V, Negative-QTOF	splash10-00p0-0254419000-2a03bc319b29191e5c61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalonic acid A 40V, Negative-QTOF	splash10-014i-1559250000-6cfd148c809a2998b5dd	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00048115

Chemspider ID

375257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

423972

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Secalonic acid A (HMDB0258200)

MOL for HMDB0258200 (Secalonic acid A)

3D MOL for HMDB0258200 (Secalonic acid A)

3D SDF for HMDB0258200 (Secalonic acid A)

3D-SDF for HMDB0258200 (Secalonic acid A)

PDB for HMDB0258200 (Secalonic acid A)

3D PDB for HMDB0258200 (Secalonic acid A)

SMILES for HMDB0258200 (Secalonic acid A)

INCHI for HMDB0258200 (Secalonic acid A)

Structure for HMDB0258200 (Secalonic acid A)

3D Structure for HMDB0258200 (Secalonic acid A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra